6G2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C11 | sing | 1.53Å | 1.51Å | |
| C10 | N4 | sing | 1.47Å | 1.45Å | |
| N3 | C5 | sing | 1.31Å | 1.37Å | Aromatic |
| N3 | C6 | doub | 1.29Å | 1.32Å | Aromatic |
| C11 | C7 | sing | 1.53Å | 1.51Å | |
| C7 | C6 | sing | 1.51Å | 1.47Å | |
| C7 | C8 | sing | 1.53Å | 1.51Å | |
| C9 | N4 | sing | 1.47Å | 1.45Å | |
| C9 | C8 | sing | 1.53Å | 1.51Å | |
| C5 | C4 | doub | 1.35Å | 1.38Å | Aromatic |
| C6 | S1 | sing | 1.71Å | 1.72Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.37Å | Aromatic |
| C17 | N5 | sing | 1.32Å | 1.33Å | Aromatic |
| C16 | C15 | sing | 1.39Å | 1.37Å | Aromatic |
| N5 | C18 | doub | 1.32Å | 1.33Å | Aromatic |
| C4 | S1 | sing | 1.76Å | 1.72Å | Aromatic |
| C4 | C3 | sing | 1.48Å | 1.44Å | |
| C15 | C14 | sing | 1.51Å | 1.49Å | |
| C15 | C19 | doub | 1.39Å | 1.38Å | Aromatic |
| C14 | O1 | sing | 1.43Å | 1.42Å | |
| C12 | C3 | doub | 1.40Å | 1.37Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.37Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.37Å | Aromatic |
| O1 | C13 | sing | 1.36Å | 1.38Å | |
| C13 | C1 | doub | 1.40Å | 1.38Å | Aromatic |
| C2 | N2 | doub | 1.32Å | 1.33Å | Aromatic |
| C1 | N2 | sing | 1.32Å | 1.34Å | Aromatic |
| C1 | N1 | sing | 1.39Å | 1.40Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C12 | H4 | sing | 1.08Å | 1.08Å | |
| C14 | H5 | sing | 1.09Å | 1.10Å | |
| C14 | H6 | sing | 1.09Å | 1.10Å | |
| C16 | H7 | sing | 1.08Å | 1.08Å | |
| N1 | H8 | sing | 0.97Å | 1.00Å | |
| N1 | H9 | sing | 0.97Å | 1.00Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| C5 | H13 | sing | 1.08Å | 1.08Å | |
| N4 | H14 | sing | 1.01Å | 1.00Å | |
| C9 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | H17 | sing | 1.09Å | 1.10Å | |
| C10 | H18 | sing | 1.09Å | 1.10Å | |
| C10 | H19 | sing | 1.09Å | 1.10Å | |
| C17 | H20 | sing | 1.08Å | 1.08Å | |
| C18 | H21 | sing | 1.08Å | 1.08Å | |
| C19 | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C10 | N4 | 108.9° | 109.5° |
| C10 | C11 | C7 | 108.7° | 109.3° |
| C10 | C11 | H2 | 109.7° | 109.5° |
| C10 | C11 | H3 | 109.7° | 109.5° |
| C11 | C10 | H18 | 109.6° | 109.5° |
| C11 | C10 | H19 | 109.6° | 109.5° |
| C10 | N4 | C9 | 108.3° | 111.2° |
| C10 | N4 | H14 | 109.8° | 111.0° |
| N4 | C10 | H18 | 109.6° | 109.5° |
| N4 | C10 | H19 | 109.6° | 109.4° |
| C5 | N3 | C6 | 109.0° | 117.3° |
| N3 | C5 | C4 | 116.3° | 114.2° |
| N3 | C5 | H13 | 121.9° | 122.9° |
| N3 | C6 | C7 | 124.0° | 124.8° |
| N3 | C6 | S1 | 116.2° | 110.3° |
| C11 | C7 | C6 | 111.8° | 109.5° |
| C11 | C7 | C8 | 109.8° | 109.2° |
| C7 | C11 | H2 | 109.7° | 109.6° |
| C7 | C11 | H3 | 109.6° | 109.5° |
| C11 | C7 | H12 | 107.7° | 109.5° |
| C6 | C7 | C8 | 111.6° | 109.5° |
| C7 | C6 | S1 | 119.8° | 124.8° |
| C6 | C7 | H12 | 108.1° | 109.5° |
| C7 | C8 | C9 | 109.0° | 109.3° |
| C7 | C8 | H10 | 109.6° | 109.6° |
| C7 | C8 | H11 | 109.6° | 109.5° |
| C8 | C7 | H12 | 107.7° | 109.6° |
| N4 | C9 | C8 | 109.2° | 109.5° |
| C9 | N4 | H14 | 109.8° | 111.0° |
| N4 | C9 | H16 | 109.5° | 109.5° |
| N4 | C9 | H17 | 109.5° | 109.5° |
| C9 | C8 | H10 | 109.6° | 109.5° |
| C9 | C8 | H11 | 109.6° | 109.5° |
| C8 | C9 | H16 | 109.6° | 109.4° |
| C8 | C9 | H17 | 109.5° | 109.4° |
| C5 | C4 | S1 | 109.4° | 107.8° |
| C5 | C4 | C3 | 129.8° | 126.1° |
| C4 | C5 | H13 | 121.8° | 122.9° |
| C6 | S1 | C4 | 89.2° | 90.4° |
| C16 | C17 | N5 | 125.0° | 120.8° |
| C17 | C16 | C15 | 118.4° | 119.2° |
| C17 | C16 | H7 | 120.8° | 120.4° |
| C16 | C17 | H20 | 117.5° | 119.6° |
| C17 | N5 | C18 | 114.8° | 121.7° |
| N5 | C17 | H20 | 117.5° | 119.6° |
| C16 | C15 | C14 | 121.1° | 120.8° |
| C16 | C15 | C19 | 118.3° | 118.4° |
| C15 | C16 | H7 | 120.8° | 120.4° |
| N5 | C18 | C19 | 124.9° | 120.8° |
| N5 | C18 | H21 | 117.6° | 119.7° |
| S1 | C4 | C3 | 120.8° | 126.1° |
| C4 | C3 | C12 | 121.4° | 120.5° |
| C4 | C3 | C2 | 120.4° | 120.4° |
| C14 | C15 | C19 | 120.6° | 120.8° |
| C15 | C14 | O1 | 107.1° | 109.4° |
| C15 | C14 | H5 | 110.0° | 109.5° |
| C15 | C14 | H6 | 110.1° | 109.5° |
| C15 | C19 | C18 | 118.5° | 119.1° |
| C15 | C19 | H22 | 120.7° | 120.4° |
| C14 | O1 | C13 | 107.7° | 117.0° |
| O1 | C14 | H5 | 110.1° | 109.4° |
| O1 | C14 | H6 | 110.1° | 109.5° |
| C3 | C12 | C13 | 117.2° | 118.4° |
| C12 | C3 | C2 | 118.2° | 119.1° |
| C3 | C12 | H4 | 121.4° | 120.8° |
| C12 | C13 | O1 | 122.2° | 120.4° |
| C12 | C13 | C1 | 121.2° | 119.1° |
| C13 | C12 | H4 | 121.4° | 120.8° |
| C19 | C18 | H21 | 117.5° | 119.6° |
| C18 | C19 | H22 | 120.8° | 120.4° |
| C3 | C2 | N2 | 125.4° | 120.8° |
| C3 | C2 | H1 | 117.3° | 119.7° |
| O1 | C13 | C1 | 116.6° | 120.4° |
| C13 | C1 | N2 | 122.0° | 120.9° |
| C13 | C1 | N1 | 118.1° | 119.5° |
| C2 | N2 | C1 | 116.1° | 121.8° |
| N2 | C2 | H1 | 117.3° | 119.5° |
| N2 | C1 | N1 | 119.9° | 119.6° |
| C1 | N1 | H8 | 109.5° | 120.0° |
| C1 | N1 | H9 | 109.5° | 120.0° |
| H2 | C11 | H3 | 109.5° | 109.5° |
| H5 | C14 | H6 | 109.5° | 109.5° |
| H8 | N1 | H9 | 109.5° | 120.0° |
| H10 | C8 | H11 | 109.4° | 109.5° |
| H16 | C9 | H17 | 109.5° | 109.5° |
| H18 | C10 | H19 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C10 | N4 | H18 | 119.9° | 120.1° |
| C11 | C10 | N4 | H19 | 119.9° | 120.0° |
| C10 | C11 | C7 | H2 | 119.9° | 120.0° |
| C10 | C11 | C7 | H3 | 119.9° | 120.0° |
| C10 | C11 | C7 | C6 | 179.0° | 177.6° |
| C10 | C11 | C7 | C8 | 56.6° | 57.7° |
| C11 | C10 | N4 | C9 | 66.1° | 61.7° |
| C10 | C11 | H2 | H3 | 120.4° | 120.1° |
| C10 | C11 | C7 | H12 | 60.3° | 62.3° |
| C11 | C10 | N4 | H14 | 53.8° | 62.3° |
| C11 | C10 | H18 | H19 | 120.3° | 120.0° |
| N4 | C10 | C11 | C7 | 61.5° | 59.2° |
| C10 | N4 | C9 | H14 | 119.8° | 124.0° |
| C10 | N4 | C9 | C8 | 65.5° | 61.7° |
| N4 | C10 | C11 | H2 | 178.6° | 60.8° |
| N4 | C10 | C11 | H3 | 58.4° | 179.1° |
| C10 | N4 | C9 | H16 | 174.6° | 58.3° |
| C10 | N4 | C9 | H17 | 54.4° | 178.3° |
| N4 | C10 | H18 | H19 | 120.3° | 119.9° |
| C5 | N3 | C6 | C7 | 179.7° | 180.0° |
| N3 | C5 | C4 | H13 | 180.0° | 180.0° |
| C5 | N3 | C6 | S1 | 0.1° | 0.6° |
| N3 | C5 | C4 | S1 | 0.0° | 0.0° |
| N3 | C5 | C4 | C3 | 179.8° | 179.7° |
| N3 | C6 | C7 | C11 | 78.6° | 60.0° |
| N3 | C6 | C7 | S1 | 179.5° | 179.3° |
| N3 | C6 | C7 | C8 | 158.0° | 59.7° |
| C6 | N3 | C5 | C4 | 0.1° | 0.4° |
| N3 | C6 | S1 | C4 | 0.1° | 0.4° |
| N3 | C6 | C7 | H12 | 39.7° | 179.9° |
| C6 | N3 | C5 | H13 | 179.9° | 179.6° |
| C11 | C7 | C6 | C8 | 123.4° | 119.7° |
| C11 | C7 | C6 | H12 | 118.4° | 120.1° |
| C11 | C7 | C8 | H12 | 117.0° | 120.0° |
| C11 | C7 | C8 | C9 | 56.1° | 57.7° |
| C11 | C7 | C6 | S1 | 101.9° | 119.4° |
| C7 | C11 | H2 | H3 | 120.3° | 120.1° |
| C11 | C7 | C8 | H10 | 176.1° | 177.6° |
| C11 | C7 | C8 | H11 | 63.8° | 62.2° |
| C7 | C11 | C10 | H18 | 178.6° | 179.2° |
| C7 | C11 | C10 | H19 | 58.5° | 60.8° |
| C6 | C7 | C8 | H12 | 118.5° | 120.1° |
| C6 | C7 | C8 | C9 | 179.4° | 177.5° |
| C7 | C6 | S1 | C4 | 179.7° | 179.9° |
| C6 | C7 | C11 | H2 | 59.1° | 57.6° |
| C6 | C7 | C11 | H3 | 61.2° | 62.5° |
| C6 | C7 | C8 | H10 | 59.4° | 62.5° |
| C6 | C7 | C8 | H11 | 60.7° | 57.7° |
| C7 | C8 | C9 | N4 | 60.4° | 59.1° |
| C7 | C8 | C9 | H10 | 119.9° | 120.0° |
| C7 | C8 | C9 | H11 | 119.9° | 119.9° |
| C8 | C7 | C6 | S1 | 21.5° | 121.0° |
| C8 | C7 | C11 | H2 | 176.5° | 62.3° |
| C8 | C7 | C11 | H3 | 63.3° | 177.7° |
| C7 | C8 | H10 | H11 | 120.3° | 120.2° |
| C7 | C8 | C9 | H16 | 179.7° | 60.9° |
| C7 | C8 | C9 | H17 | 59.6° | 179.2° |
| N4 | C9 | C8 | H16 | 119.9° | 120.0° |
| N4 | C9 | C8 | H17 | 119.9° | 120.1° |
| N4 | C9 | C8 | H10 | 179.7° | 179.1° |
| N4 | C9 | C8 | H11 | 59.6° | 60.8° |
| N4 | C9 | H16 | H17 | 120.1° | 120.0° |
| C9 | N4 | C10 | H18 | 174.0° | 178.2° |
| C9 | N4 | C10 | H19 | 53.9° | 58.3° |
| C9 | C8 | H10 | H11 | 120.2° | 120.0° |
| C9 | C8 | C7 | H12 | 60.9° | 62.3° |
| C8 | C9 | N4 | H14 | 54.3° | 62.4° |
| C8 | C9 | H16 | H17 | 120.1° | 119.9° |
| C5 | C4 | S1 | C6 | 0.0° | 0.2° |
| C5 | C4 | S1 | C3 | 179.8° | 179.7° |
| C5 | C4 | C3 | C12 | 2.2° | 0.3° |
| C5 | C4 | C3 | C2 | 178.5° | 179.7° |
| C6 | S1 | C4 | C3 | 179.9° | 180.0° |
| S1 | C6 | C7 | H12 | 139.8° | 0.8° |
| C16 | C17 | N5 | H20 | 180.0° | 180.0° |
| C17 | C16 | C15 | H7 | 180.0° | 179.9° |
| C16 | C17 | N5 | C18 | 0.2° | 0.2° |
| C17 | C16 | C15 | C14 | 179.9° | 179.9° |
| C17 | C16 | C15 | C19 | 0.2° | 0.2° |
| N5 | C17 | C16 | C15 | 0.0° | 0.0° |
| C17 | N5 | C18 | C19 | 0.2° | 0.3° |
| N5 | C17 | C16 | H7 | 180.0° | 180.0° |
| C17 | N5 | C18 | H21 | 179.8° | 179.9° |
| C16 | C15 | C14 | C19 | 179.9° | 179.8° |
| C16 | C15 | C14 | O1 | 172.7° | 89.7° |
| C16 | C15 | C19 | C18 | 0.2° | 0.2° |
| C16 | C15 | C14 | H5 | 53.1° | 30.2° |
| C16 | C15 | C14 | H6 | 67.6° | 150.3° |
| C15 | C16 | C17 | H20 | 180.0° | 180.0° |
| C16 | C15 | C19 | H22 | 179.8° | 179.7° |
| N5 | C18 | C19 | C15 | 0.0° | 0.1° |
| N5 | C18 | C19 | H21 | 180.0° | 179.6° |
| C18 | N5 | C17 | H20 | 179.8° | 179.7° |
| N5 | C18 | C19 | H22 | 180.0° | 180.0° |
| S1 | C4 | C3 | C12 | 177.6° | 179.4° |
| S1 | C4 | C3 | C2 | 1.7° | 0.0° |
| S1 | C4 | C5 | H13 | 180.0° | 180.0° |
| C4 | C3 | C12 | C2 | 179.3° | 179.4° |
| C4 | C3 | C12 | C13 | 179.7° | 179.7° |
| C4 | C3 | C2 | N2 | 179.8° | 180.0° |
| C4 | C3 | C2 | H1 | 0.2° | 0.0° |
| C4 | C3 | C12 | H4 | 0.3° | 0.6° |
| C3 | C4 | C5 | H13 | 0.2° | 0.3° |
| C15 | C14 | O1 | H5 | 119.6° | 120.0° |
| C15 | C14 | O1 | H6 | 119.6° | 120.0° |
| C14 | C15 | C19 | C18 | 179.9° | 180.0° |
| C15 | C14 | O1 | C13 | 169.1° | 180.0° |
| C15 | C14 | H5 | H6 | 121.1° | 120.1° |
| C14 | C15 | C16 | H7 | 0.1° | 0.0° |
| C14 | C15 | C19 | H22 | 0.1° | 0.1° |
| C19 | C15 | C14 | O1 | 7.1° | 90.1° |
| C15 | C19 | C18 | H22 | 180.0° | 179.9° |
| C19 | C15 | C14 | H5 | 126.8° | 150.0° |
| C19 | C15 | C14 | H6 | 112.5° | 29.9° |
| C19 | C15 | C16 | H7 | 179.7° | 179.9° |
| C15 | C19 | C18 | H21 | 180.0° | 179.7° |
| C14 | O1 | C13 | C12 | 6.2° | 0.0° |
| C14 | O1 | C13 | C1 | 174.0° | 180.0° |
| O1 | C14 | H5 | H6 | 121.1° | 120.0° |
| C3 | C12 | C13 | H4 | 180.0° | 179.2° |
| C3 | C12 | C13 | O1 | 179.7° | 179.4° |
| C3 | C12 | C13 | C1 | 0.0° | 0.6° |
| C12 | C3 | C2 | N2 | 0.5° | 0.6° |
| C12 | C3 | C2 | H1 | 179.6° | 179.4° |
| C13 | C12 | C3 | C2 | 0.4° | 0.8° |
| C12 | C13 | O1 | C1 | 179.7° | 180.0° |
| C12 | C13 | C1 | N2 | 0.3° | 0.0° |
| C12 | C13 | C1 | N1 | 180.0° | 179.7° |
| C3 | C2 | N2 | H1 | 180.0° | 180.0° |
| C3 | C2 | N2 | C1 | 0.1° | 0.0° |
| C2 | C3 | C12 | H4 | 179.6° | 180.0° |
| O1 | C13 | C1 | N2 | 179.9° | 180.0° |
| O1 | C13 | C1 | N1 | 0.3° | 0.3° |
| O1 | C13 | C12 | H4 | 0.3° | 0.3° |
| C13 | O1 | C14 | H5 | 71.2° | 60.0° |
| C13 | O1 | C14 | H6 | 49.5° | 60.0° |
| C13 | C1 | N2 | C2 | 0.3° | 0.3° |
| C13 | C1 | N2 | N1 | 179.7° | 179.7° |
| C1 | C13 | C12 | H4 | 180.0° | 179.7° |
| C13 | C1 | N1 | H8 | 179.7° | 179.7° |
| C13 | C1 | N1 | H9 | 59.7° | 0.4° |
| C2 | N2 | C1 | N1 | 179.9° | 180.0° |
| C1 | N2 | C2 | H1 | 179.9° | 180.0° |
| N2 | C1 | N1 | H8 | 0.0° | 0.1° |
| N2 | C1 | N1 | H9 | 120.0° | 180.0° |
| C1 | N1 | H8 | H9 | 120.0° | 179.9° |
| H2 | C11 | C7 | H12 | 59.5° | 177.7° |
| H2 | C11 | C10 | H18 | 58.7° | 59.2° |
| H2 | C11 | C10 | H19 | 61.4° | 179.2° |
| H3 | C11 | C7 | H12 | 179.8° | 57.6° |
| H3 | C11 | C10 | H18 | 61.5° | 60.8° |
| H3 | C11 | C10 | H19 | 178.3° | 59.2° |
| H7 | C16 | C17 | H20 | 0.0° | 0.1° |
| H10 | C8 | C7 | H12 | 59.1° | 57.6° |
| H10 | C8 | C9 | H16 | 59.8° | 59.1° |
| H10 | C8 | C9 | H17 | 60.4° | 60.8° |
| H11 | C8 | C7 | H12 | 179.2° | 177.8° |
| H11 | C8 | C9 | H16 | 60.4° | 179.2° |
| H11 | C8 | C9 | H17 | 179.5° | 59.3° |
| H14 | N4 | C9 | H16 | 65.6° | 177.7° |
| H14 | N4 | C9 | H17 | 174.3° | 57.7° |
| H14 | N4 | C10 | H18 | 66.2° | 57.7° |
| H14 | N4 | C10 | H19 | 173.7° | 177.7° |
| H21 | C18 | C19 | H22 | 0.0° | 0.4° |
